Summary

IMPPAT Phytochemical identifier: IMPHY008374

Phytochemical name: niveusin B

Synonymous chemical names:
niveusin b

External chemical identifiers:
CID:15690480, ChEMBL:CHEMBL379917, ZINC:ZINC000013685015

---

Chemical structure information

SMILES:
C/C=C(C(=O)O[C@@H]1C[C@]2(C)CC[C@@](O2)(/C(=C[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)O)/C

InChI:
InChI=1S/C20H26O7/c1-5-11(2)17(22)26-15-9-19(4)6-7-20(24,27-19)13(10-21)8-14-16(15)12(3)18(23)25-14/h5,8,14-16,21,24H,3,6-7,9-10H2,1-2,4H3/b11-5-,13-8-/t14-,15-,16+,19+,20-/m1/s1

InChIKey:
IWAWQWJSLDZVRM-WEYVRFMXSA-N

DeepSMILES:
C/C=CC=O)O[C@@H]C[C@]C)CC[C@@]O5)/C=C[C@@H][C@@H]%10C=C)C=O)O5))))))/CO)))O)))))))))/C

Functional groups:
C/C(=C/C)[C@](C)(O)OC, C/C=C(/C)C(=O)OC, C=C1CCOC1=O, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C=CC3CCC(CCC12)O3

Scaffold Graph/Node level:
CC1C(O)OC2CCC3CCC(CCC21)O3

Scaffold Graph level:
CC1CC2CCC3CCC(CCC2C1C)C3

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 3.601

---

Chemical structure download